About [3-[2-(9,9-dimethylxanthen-4-yl)-7-phenyl-1,10-phenanthrolin-4-yl]phenyl]-(3-methylphenyl)-diphenylsilane
[3-[2-(9,9-dimethylxanthen-4-yl)-7-phenyl-1,10-phenanthrolin-4-yl]phenyl]-(3-methylphenyl)-diphenylsilane (PubChem CID 155602108) has the molecular formula C58H44N2OSi
and a molecular weight of 813.09 g/mol. Its IUPAC name is [3-[2-(9,9-dimethylxanthen-4-yl)-7-phenyl-1,10-phenanthrolin-4-yl]phenyl]-(3-methylphenyl)-diphenylsilane.
Molecular Properties
| Compound Name | [3-[2-(9,9-dimethylxanthen-4-yl)-7-phenyl-1,10-phenanthrolin-4-yl]phenyl]-(3-methylphenyl)-diphenylsilane |
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| PubChem CID | 155602108 |
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| Molecular Formula | C58H44N2OSi |
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| Molecular Weight | 813.09 g/mol |
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| Exact Mass | 812.32 |
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| IUPAC Name | [3-[2-(9,9-dimethylxanthen-4-yl)-7-phenyl-1,10-phenanthrolin-4-yl]phenyl]-(3-methylphenyl)-diphenylsilane |
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| SMILES | Cc1cccc([Si](c2ccccc2)(c2ccccc2)c2cccc(-c3cc(-c4cccc5c4Oc4ccccc4C5(C)C)nc4c3ccc3c(-c5ccccc5)ccnc34)c2)c1 |
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| InChI | InChI=1S/C58H44N2OSi/c1-39-18-15-26-44(36-39)62(42-22-9-5-10-23-42,43-24-11-6-12-25-43)45-27-16-21-41(37-45)50-38-53(49-28-17-30-52-57(49)61-54-31-14-13-29-51(54)58(52,2)3)60-56-48(50)33-32-47-46(34-35-59-55(47)56)40-19-7-4-8-20-40/h4-38H,1-3H3 |
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| InChIKey | BFKDUPBZQAZTCT-UHFFFAOYSA-N |
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| XLogP | 11.90 |
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| TPSA | 35.01 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 62 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 813.09 |
| LogP ≤ 5 | 11.90 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [3-[2-(9,9-dimethylxanthen-4-yl)-7-phenyl-1,10-phenanthrolin-4-yl]phenyl]-(3-methylphenyl)-diphenylsilane?
The IUPAC name of [3-[2-(9,9-dimethylxanthen-4-yl)-7-phenyl-1,10-phenanthrolin-4-yl]phenyl]-(3-methylphenyl)-diphenylsilane (CID 155602108) is [3-[2-(9,9-dimethylxanthen-4-yl)-7-phenyl-1,10-phenanthrolin-4-yl]phenyl]-(3-methylphenyl)-diphenylsilane.
What is the SMILES notation for [3-[2-(9,9-dimethylxanthen-4-yl)-7-phenyl-1,10-phenanthrolin-4-yl]phenyl]-(3-methylphenyl)-diphenylsilane?
The canonical SMILES for [3-[2-(9,9-dimethylxanthen-4-yl)-7-phenyl-1,10-phenanthrolin-4-yl]phenyl]-(3-methylphenyl)-diphenylsilane is Cc1cccc([Si](c2ccccc2)(c2ccccc2)c2cccc(-c3cc(-c4cccc5c4Oc4ccccc4C5(C)C)nc4c3ccc3c(-c5ccccc5)ccnc34)c2)c1.
What is the InChIKey of [3-[2-(9,9-dimethylxanthen-4-yl)-7-phenyl-1,10-phenanthrolin-4-yl]phenyl]-(3-methylphenyl)-diphenylsilane?
The InChIKey is BFKDUPBZQAZTCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H44N2OSi/c1-39-18-15-26-44(36-39)62(42-22-9-5-10-23-42,43-24-11-6-12-25-43)45-27-16-21-41(37-45)50-38-53(49-28-17-30-52-57(49)61-54-31-14-13-29-51(54)58(52,2)3)60-56-48(50)33-32-47-46(34-35-59-55(47)56)40-19-7-4-8-20-40/h4-38H,1-3H3.
What are the key properties of [3-[2-(9,9-dimethylxanthen-4-yl)-7-phenyl-1,10-phenanthrolin-4-yl]phenyl]-(3-methylphenyl)-diphenylsilane?
[3-[2-(9,9-dimethylxanthen-4-yl)-7-phenyl-1,10-phenanthrolin-4-yl]phenyl]-(3-methylphenyl)-diphenylsilane has a molecular weight of 813.09 g/mol, XLogP of 11.90, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(9,9-dimethylxanthen-4-yl)-7-phenyl-1,10-phenanthrolin-4-yl]phenyl]-(3-methylphenyl)-diphenylsilane is sourced from PubChem (CID 155602108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).